PubChemLite - Scytoscalarol (C26H45N3O)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@]4([C@H]2CCC(=C)[C@@H]4CN=C(N)N)C)([C@@H](CCC3(C)C)O)C

InChI

InChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29)/t17-,18-,19+,20-,21+,24+,25-,26-/m0/s1

InChIKey

YFYZOMDKMZGTIY-SDIHUKMBSA-N

Compound name

2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.36354	200.3
[M+Na]+	438.34548	203.4
[M-H]-	414.34898	201.9
[M+NH4]+	433.39008	220.2
[M+K]+	454.31942	197.9
[M+H-H2O]+	398.35352	193.5
[M+HCOO]-	460.35446	205.7
[M+CH3COO]-	474.37011	239.4
[M+Na-2H]-	436.33093	199.1
[M]+	415.35571	189.0
[M]-	415.35681	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.36354

200.3

[M+Na]+

438.34548

203.4

[M-H]-

414.34898

201.9

[M+NH4]+

433.39008

220.2

[M+K]+

454.31942

197.9

[M+H-H2O]+

398.35352

193.5

[M+HCOO]-

460.35446

205.7

[M+CH3COO]-

474.37011

239.4

[M+Na-2H]-

436.33093

199.1

[M]+

415.35571

189.0

[M]-

415.35681

189.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Scytoscalarol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe